Ab initio parametrized polarizable force field for rutile-type SnO2

Abstract

We report a new, polarizable classical force field for the rutile-type phase of SnO 2 , casserite. This force field has been parametrized using results from ab initio (density functional theory) calculations as a basis for fitting. The force field was found to provide structural, dynamical and thermodynamic properties of tin oxide that compare well with both ab initio and experimental results at ambient and high pressures.

Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy

“…It evolved from of the Generalized Pattern Search which is one of the modern grid searches. MADS has been proved to be efficient (Audet et al, 2008(Audet et al, , 2011,and is now widely used (Miiller et al, 2012;Eiswenhoer et al, research papers 8 2012; Berrocal-Plaza et al, 2014). Moreover, NOMAD, which is one of the package using MADS method, offer the parallel ability (Audet et al, 2008).…”

Sn-Doped Rutile TiO2 Hollow Nanocrystals with Enhanced Lithium-Ion Batteries Performance

“…The peaks centered at 487.0 and 494.9 eV can be indexed to Sn 3d peaks (Figure a), , corresponding to Sn 4+ bound to oxygen in the Sn-doped rutile TiO 2 . Because of the structural similarity between the rutile SnO 2 and TiO 2 (Figure S5 and Table S1), ,, the Sn elements would occupy a part of the Ti sites in the doping process. In Figure b, the slightly asymmetric spectrum of O 1s can be resolved into three peaks.…”

The design of the inelastic neutron scattering mode for the Extreme Environment Diffractometer with the 26 T High Field Magnet

“…It is a suitable method for dealing with non-concave optimisation problems, where more than one minimum may be present in the given range of parameters. As an example, recently the CMA-ES approach has been successfully applied to moleculardynamics force-field fitting [24].…”